2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]acetamide

C24H21F2N5O3S3 — CID 176550640

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C24H21F2N5O3S3/c25-20-11-10-19(12-21(20)26)37(33,34)28-14-17-6-8-18(9-7-17)29-22(32)15-35-24-31-30-23(36-24)27-13-16-4-2-1-3-5-16/h1-12,28H,13-15H2,(H,27,30)(H,29,32)
InChIKeyPQMVHIAWJGQTOS-UHFFFAOYSA-N
MW561.66 g/mol
LogP4.64
Rot. Bonds11

About 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]acetamide

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]acetamide (PubChem CID 176550640) has the molecular formula C24H21F2N5O3S3 and a molecular weight of 561.66 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]acetamide
PubChem CID176550640
Molecular FormulaC24H21F2N5O3S3
Molecular Weight561.66 g/mol
Exact Mass561.08
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C24H21F2N5O3S3/c25-20-11-10-19(12-21(20)26)37(33,34)28-14-17-6-8-18(9-7-17)29-22(32)15-35-24-31-30-23(36-24)27-13-16-4-2-1-3-5-16/h1-12,28H,13-15H2,(H,27,30)(H,29,32)
InChIKeyPQMVHIAWJGQTOS-UHFFFAOYSA-N
XLogP4.64
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]acetamide?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]acetamide (CID 176550640) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]acetamide?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]acetamide is O=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]acetamide?
The InChIKey is PQMVHIAWJGQTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O3S3/c25-20-11-10-19(12-21(20)26)37(33,34)28-14-17-6-8-18(9-7-17)29-22(32)15-35-24-31-30-23(36-24)27-13-16-4-2-1-3-5-16/h1-12,28H,13-15H2,(H,27,30)(H,29,32).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]acetamide?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]acetamide has a molecular weight of 561.66 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]acetamide is sourced from PubChem (CID 176550640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).